1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione

C21H20N4O5 — CID 168952798

IUPAC1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
SMILESCOCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(CCn2ccc3ccccc32)c1=O
InChIInChI=1S/C21H20N4O5/c1-30-13-12-24-20(26)17-14-16(25(28)29)6-7-19(17)23(21(24)27)11-10-22-9-8-15-4-2-3-5-18(15)22/h2-9,14H,10-13H2,1H3
InChIKeyFNIZKYPVONNEPZ-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.37
Rot. Bonds7

About 1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione

1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione (PubChem CID 168952798) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione.

Molecular Properties

Compound Name1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
PubChem CID168952798
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
SMILESCOCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(CCn2ccc3ccccc32)c1=O
InChIInChI=1S/C21H20N4O5/c1-30-13-12-24-20(26)17-14-16(25(28)29)6-7-19(17)23(21(24)27)11-10-22-9-8-15-4-2-3-5-18(15)22/h2-9,14H,10-13H2,1H3
InChIKeyFNIZKYPVONNEPZ-UHFFFAOYSA-N
XLogP2.37
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 176742500
3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922
3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile
CID 168952856
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
CID 162429417
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione
CID 118658724
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
1-[(3-methoxy-5-nitrophenyl)methyl]indole
CID 81159195
1-(2-butoxyethyl)-5-nitroindole
CID 116619151
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513

Frequently Asked Questions

What is the IUPAC name of 1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione?
The IUPAC name of 1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione (CID 168952798) is 1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione.
What is the SMILES notation for 1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione?
The canonical SMILES for 1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione is COCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(CCn2ccc3ccccc32)c1=O.
What is the InChIKey of 1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione?
The InChIKey is FNIZKYPVONNEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-30-13-12-24-20(26)17-14-16(25(28)29)6-7-19(17)23(21(24)27)11-10-22-9-8-15-4-2-3-5-18(15)22/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione?
1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione has a molecular weight of 408.41 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione is sourced from PubChem (CID 168952798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).